Asimadoline

CAT: 0013-GTR19188420-01Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0013-GTR19188420-01Size:5 mg

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Description

Asimadoline (EMD-61753) is an orally active, selective kappa opioid receptor agonist originally developed by Merck KGaA for peripheral pain. It has demonstrated clinical potential in IBS and other gastrointestinal disorders through barostat studies, supporting its use in both in vitro and in vivo research on visceral sensation and motility.

CAS Number

153205-46-0

Field of Research

Metabolism Research, Neuroscience, Pharmacology & Drug Discovery

Smiles

C (C (N ([C@H] (CN1CC[C@H] (O) C1) C2=CC=CC=C2) C) =O) (C3=CC=CC=C3) C4=CC=CC=C4

Molecular Formula

C27H30N2O2

Molecular Weight

414.54

Storage Conditions

-20°C

Notes

For research use only.

Chemical Information

Asimadoline

Asimadoline is a proprietary small molecule therapeutic, originally discovered by Merck KGaA of Darmstadt, Germany. Asimadoline was originally developed to treat peripheral pain such as arthritis. Asimadoline is an orally administered agent that acts as a kappa opioid receptor agonist. It has shown encouraging clinical efficacy for the treatment of IBS in a barostat study in IBS patients and has the potential for treating other gastrointestinal diseases.

CAS Number	153205-46-0
PubChem CID	179340
IUPAC Name	N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2,2-diphenylacetamide
Molecular Formula	C27H30N2O2
Molecular Weight	414.5
XLogP	4.1
Topological Polar Surface Area	43.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	7
Heavy Atom Count	31
Formal Charge	0
Complexity	531

SMILES

CN([C@H](CN1CC[C@@H](C1)O)C2=CC=CC=C2)C(=O)C(C3=CC=CC=C3)C4=CC=CC=C4

InChI

InChI=1S/C27H30N2O2/c1-28(25(21-11-5-2-6-12-21)20-29-18-17-24(30)19-29)27(31)26(22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-16,24-26,30H,17-20H2,1H3/t24-,25+/m0/s1

InChIKey

JHLHNYVMZCADTC-LOSJGSFVSA-N

Chemical Structure

2D Structure

CAS: 153205-46-0

CID: 179340

Formula: C27H30N2O2

MW: 414.5

Interactive 3D Structure

Loading 3D structure...

View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	414.5
XLogP3	4.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	7
Exact Mass	414.230728204
Monoisotopic Mass	414.230728204
Topological Polar Surface Area	43.8 Å²
Heavy Atom Count	31
Formal Charge	0
Complexity	531
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
AR-A02648-01	Asimadoline
530139	Asimadoline HCl
T4691-01	Asimadoline hydrochloride
441823	Asimadoline Hydrochlorine
JH919571	Asimadoline-HCl
HY-107384A-01	Asimadoline (hydrochloride)
A16920-25	Asimadoline 25mg
A16920-5	Asimadoline 5mg
A16920-50	Asimadoline 50mg
A16920-10	Asimadoline 10mg

Asimadoline

Chemical Information

Alternative Products

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